2-(trifluoroacetamido)benzoic acid

• ChemBase ID: 248056
• Molecular Formular: C9H6F3NO3
• Molecular Mass: 233.1440496
• Monoisotopic Mass: 233.02997772
• SMILES: C(C(=O)Nc1c(C(=O)O)cccc1)(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C9H6F3NO3/c10-9(11,12)8(16)13-6-4-2-1-3-5(6)7(14)15/h1-4H,(H,13,16)(H,14,15)
• InChIKey: LAZKSSYOKYWMRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoroacetamido)benzoic acid
• IUPAC Traditional name: 2-(trifluoroacetamido)benzoic acid
• Synonyms: sodium 2-[(trifluoroacetyl)amino]benzoate; 2-(trifluoroacetamido)benzoic acid

Database IDs

• CAS Number: 19165-29-8
• MDL Number: MFCD00175073; MFCD09836253
• PubChem SID: 164303966
• PubChem CID: 256921

CALCULATED PROPERTIES

• Acid pKa: 3.5395963
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.69728965
• LogD (pH = 7.4): -0.7124986
• Log P: 2.6508677
• Molar Refractivity: 49.1874 cm^3
• Polarizability: 17.211456 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 2.937

Product Information

• Purity: 95%